handle one more case where allowing shifted potential with cutoff 0.0 would create NaNs (00474ab0) · Commits · 郑智淋 / lammps

src/USER-DRUDE/pair_lj_cut_thole_long.cpp

+1 −1

Changes for src/USER-DRUDE/pair_lj_cut_thole_long.cpp: 1 added line, 1 removed line.
Original line number	Diff line number	Diff line
		@@ -417,7 +417,7 @@ double PairLJCutTholeLong::init_one(int i, int j)
		lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
		lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);

		if (offset_flag) {
		if (offset_flag && (cut_lj[i][j] > 0.0)) {
		double ratio = sigma[i][j] / cut_lj[i][j];
		offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
		} else offset[i][j] = 0.0;

+0 −3

Changes for src/USER-MISC/pair_morse_smooth_linear.cpp: 0 added lines, 3 removed lines.
Original line number	Diff line number	Diff line
		@@ -296,7 +296,6 @@ void PairMorseSmoothLinear::read_restart(FILE *fp)
		void PairMorseSmoothLinear::write_restart_settings(FILE *fp)
		{
		fwrite(&cut_global,sizeof(double),1,fp);
		// fwrite(&offset_flag,sizeof(int),1,fp);
		fwrite(&mix_flag,sizeof(int),1,fp);
		}

		@@ -308,11 +307,9 @@ void PairMorseSmoothLinear::read_restart_settings(FILE *fp)
		{
		if (comm->me == 0) {
		fread(&cut_global,sizeof(double),1,fp);
		// fread(&offset_flag,sizeof(int),1,fp);
		fread(&mix_flag,sizeof(int),1,fp);
		}
		MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
		// MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
		MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
		}